3-(4-chlorophenyl)-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 215113
• 分子式: C26H26ClNO7
• 平均质量: 499.94014
• 单一同位素质量: 499.13977986
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H26ClNO7/c1-14-10-22(30)34-24-17-8-9-26(2,3)35-19(17)12-20(23(14)24)33-13-21(29)28-18(25(31)32)11-15-4-6-16(27)7-5-15/h4-7,10,12,18H,8-9,11,13H2,1-3H3,(H,28,29)(H,31,32)
• InChIKey: UTJDAYALMCIMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164271023
• PubChem CID: 16405751

理论计算性质

• Acid pKa: 3.191966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.86602
• LogD (pH = 7.4): 0.7040056
• Log P: 4.150856
• 摩尔折射率: 128.5304 cm^3
• 极化性: 49.76691 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds